[Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.

[Xu Wenhu]

Dear Wien users,

I attempted to run LDA+U calculation with a simplified structure of
Sr2IrO4 (case.struct is appended). I am having problem at the lapwdm
step when both -so and -orb are turned on. In fact, there appeared to
be no error if I run with only the -orb option (no spin-orbit
coupling).

I am aware of some similar issues in
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08720.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018525.html
But my case did not involve with -eece  mentioned in the above links.

Thank you very much in advance! More detailed information about my
case is as follows. First I executed

        runsp_lapw -so -ec 0.0001 -cc 0.0001 -p

and the self-consistency loop converged successfully. Then I executed

        runsp_lapw -orb -so -cc 0.0001 -ec 0.0001 -p

but it stopped at lapwdm. The 'uplapw.error' has only one line:

        Error in LAPW2DM

I checked that nothing shown in other *.error files.
The :log file shows :
---------------------------------------------------------
>   (runsp_lapw) options: -orb -so -cc 0.0001 -ec 0.0001 -p -i 1
Mon Jun 15 23:02:40 EDT 2015> (x) lapw0 -p
Mon Jun 15 23:02:56 EDT 2015> (x) orb -up -p
Mon Jun 15 23:02:56 EDT 2015> (x) orb -dn -p
Mon Jun 15 23:02:56 EDT 2015> (x) lapw1 -up -p
Mon Jun 15 23:05:22 EDT 2015> (x) lapw1 -dn -p
Mon Jun 15 23:08:15 EDT 2015> (x) lapwso -up -orb -p
Mon Jun 15 23:09:23 EDT 2015> (x) lapw2 -up -p -c -so
Mon Jun 15 23:09:41 EDT 2015> (x) sumpara -up -d
Mon Jun 15 23:09:43 EDT 2015> (x) lapw2 -dn -p -c -so
Mon Jun 15 23:10:01 EDT 2015> (x) sumpara -dn -d
Mon Jun 15 23:10:02 EDT 2015> (x) lapwdm -up -p -c -so
---------------------------------------------------------

The output during the execution is
---------------------------------------------------------
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 .....
 LAPWSO END
 ....
 LAPW2 - FERMI; weighs written
  LAPW2 END
 ....
 SUMPARA END
LAPW2 - FERMI; weighs written
 LAPW2 END
 ....
 SUMPARA END

>   stop error
---------------------------------------------------------

Best regards,
Wenhu Xu

The case.indm(c) and case.inorb files are
===== case.indmc =================
-12.                      Emin cutoff energy
 2                       number of atoms for which density matrix is calculated
 1  1  2      index of 1st atom, number of L's, L1
 2  1  2      dtto for 2nd atom, repeat NATOM times
 0 0           r-index, (l,s)index
================================

===== case.inorb =================
  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   2.40 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   2.40 0.00        U J
================================


===== structure file =================
singlelayer_AFMx
P   LATTICE,NONEQUIV.ATOMS   6   83 P4/m
MODE OF CALC=RELA unit=bohr
 10.395383 10.395383 48.803840 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Ir1        NPT=  781  R0=.000005000 RMT= 2.05        Z:  77.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Ir2        NPT=  781  R0=.000005000 RMT= 2.05        Z:  77.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.42560000
          MULT= 4          ISPLIT= 8
      -3: X=0.00000000 Y=0.50000000 Z=0.57440000
      -3: X=0.50000000 Y=0.00000000 Z=0.42560000
      -3: X=0.50000000 Y=0.00000000 Z=0.57440000
Sr         NPT=  781  R0=.000010000 RMT= 2.32        Z:  38.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.50000000 Y=0.50000000 Z=0.42020000
          MULT= 2          ISPLIT=-2
      -4: X=0.50000000 Y=0.50000000 Z=0.57980000
O          NPT=  781  R0=.000100000 RMT= 1.68        Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.42020000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.57980000
O          NPT=  781  R0=.000100000 RMT= 1.68        Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.30040000 Y=0.80040000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -6: X=0.69960000 Y=0.19960000 Z=0.50000000
      -6: X=0.19960000 Y=0.30040000 Z=0.50000000
      -6: X=0.80040000 Y=0.69960000 Z=0.50000000
O          NPT=  781  R0=.000100000 RMT= 1.68        Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       3
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       4
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       5
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
       6
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       7
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       8
===============================